(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate

C22H26N4O5 — CID 46827900

IUPAC(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1cccc(OC)c1)n2CC
InChIInChI=1S/C22H26N4O5/c1-4-6-12-26-20-19(21(28)24-22(26)29)25(5-2)17(23-20)14-31-18(27)11-10-15-8-7-9-16(13-15)30-3/h7-11,13H,4-6,12,14H2,1-3H3,(H,24,28,29)/b11-10+
InChIKeyWNWRGZDFAIAMAU-ZHACJKMWSA-N
MW426.47 g/mol
LogP2.47
Rot. Bonds9

About (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 46827900) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID46827900
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Name(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1cccc(OC)c1)n2CC
InChIInChI=1S/C22H26N4O5/c1-4-6-12-26-20-19(21(28)24-22(26)29)25(5-2)17(23-20)14-31-18(27)11-10-15-8-7-9-16(13-15)30-3/h7-11,13H,4-6,12,14H2,1-3H3,(H,24,28,29)/b11-10+
InChIKeyWNWRGZDFAIAMAU-ZHACJKMWSA-N
XLogP2.47
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-methoxybenzoate
CID 7503927
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (Z)-3-pyridin-4-ylprop-2-enoate
CID 97357650
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7504022
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl butanoate
CID 7503949
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 6211981
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 3-(dimethylamino)benzoate
CID 7506606
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 4-methylbenzoate
CID 18776681
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-methyl-6-nitrobenzoate
CID 55459593
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 55557841
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-(4-methylphenyl)acetate
CID 55402728
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl (2E,4E)-hexa-2,4-dienoate
CID 7503987
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl 2-thiophen-2-ylacetate
CID 55397427

Frequently Asked Questions

What is the IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 46827900) is (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate is CCCCn1c(=O)[nH]c(=O)c2c1nc(COC(=O)/C=C/c1cccc(OC)c1)n2CC.
What is the InChIKey of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is WNWRGZDFAIAMAU-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-4-6-12-26-20-19(21(28)24-22(26)29)25(5-2)17(23-20)14-31-18(27)11-10-15-8-7-9-16(13-15)30-3/h7-11,13H,4-6,12,14H2,1-3H3,(H,24,28,29)/b11-10+.
What are the key properties of (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
(3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 426.47 g/mol, XLogP of 2.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-7-ethyl-2,6-dioxopurin-8-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46827900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).